New Virtual Porous Carbons Based on Carbon EDIP Potential and Monte Carlo Simulations

Abstract

Using simple Metropolis Monte Carlo simulations, the series of virtual porous carbons (VPCs) is generated. During the computations, the carbon EDIP potential is employed. Structures in the series have systematically changing porosity due to the differences in the carbon density. The obtained VPCs are similar to the model proposed by Harris et al., but they do not show its main drawback, because they contain curved fullerene-like sheets, which are interconnected and form one three-dimensional structure. The porosity of VPCs is characterised using a simple geometrical method proposed by Bhattacharya and Gubbins. In order to confirm the reality of the obtained new model carbons and their usefulness for modelling of adsorption phenomena, Monte Carlo simulations of argon adsorption on them are performed. The obtained isotherms are analysed using standard adsorption methods like αs-plots, adsorption potential distributions curves and Dubinin-Astakhov model. The results reveal a close relationship between the systematic changes in the porosity and the adsorption properties. The observed regularities correspond with experimental observations and theoretical studies.

Structural prediction of graphitization and porosity in carbide-derived carbons

“…These structures are incompatible with the planar graphitic stacks observed experimentally. A similar excess of heptagons over pentagons is seen in the ReaxFF simulations of Ranganathan et al [39] Furmaniak [36] performed liquid quenching MC simulations with EDIP [41] (the same potential as this work) and as shown in Figure 3, the resulting structure has ring statistics that can be placed between T 2 and T 3 , equivalent to an experimental temperature around 900…”

“…Another related approach uses metropolis MC in combination with quenching of a liquid to generate coordinates. [35,36] These structures are broadly similar to those produced by Palmer et al with slow quench rates, and none exhibit graphitization.…”

“…EDIP has been successful in MD simulations of graphitization processes [42,43,44,45,46] and in HRMC and MC models of nanoporous carbon. [36,30,47,31] To bridge the gap between the experimental and simulation timescale we develop an Arrhenius framework which allows correlation between the experimental and simulation temperatures. In agreement with experiments, we observe that at low temperature the structures are disordered and as temperature increases graphitic fragments develop, forming stacks at the highest temperatures.…”

Properties of Phenol Confined in Realistic Carbon Micropore Model: Experiment and Simulation

“…30 The implementation of the method was described in detail elsewhere. 31 The BG method makes it possible to determine the histogram of pore sizes (i.e., the probabilities of finding the pores having the given effective diameter (d eff ) − P(d eff )). We also compute the volume of pores accessible for adsorbed molecule (V acc ) using the The Journal of Physical Chemistry C Article combination of Monte Carlo integration and the BG method (only the volume of pores having effective diameter above assuming lower limit (d acc,min ) is integrated).…”

“…We also compute the volume of pores accessible for adsorbed molecule (V acc ) using the The Journal of Physical Chemistry C Article combination of Monte Carlo integration and the BG method (only the volume of pores having effective diameter above assuming lower limit (d acc,min ) is integrated). 31 We assume different values of d acc,min (from 0.30 to 0.40 nm with the step of 0.01 nm). The V acc are used to calculate mole volume of adsorbed phenol.…”